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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:58:55 UTC

Update Date

2021-09-26 22:52:55 UTC

HMDB ID

HMDB0244853

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Deoxyaminopteroic acid

Description

Deoxyaminopteroic acid belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine. Based on a literature review very few articles have been published on Deoxyaminopteroic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Deoxyaminopteroic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Deoxyaminopteroic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0244853
     RDKit          3D
Deoxyaminopteroic acid
 39 41  0  0  0  0  0  0  0  0999 V2000
    0.4865   -1.2832   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9724   -0.9111   -0.1072 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -1.0806    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -0.9365    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -2.0488    1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838   -1.9198    0.8510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239   -0.7494    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2371   -0.6371    0.2078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8169    0.5053   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2304    0.5815   -0.4369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0129    1.5505   -0.4183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948    1.5336   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    2.6459   -0.4446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055    0.3473    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    0.2138    0.4400 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031   -0.4328   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466    0.7543   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    1.0899   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225    0.2762    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372    0.6047    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2009   -0.1770    0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9078    1.7625   -0.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614   -0.9168    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376   -1.2651    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -2.2667   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179   -0.5190   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -1.1405   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271   -2.0333    1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -0.2479    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -2.9472    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6891    0.1159   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7896    1.1304    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    3.1886    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395    2.9398   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515    1.4415   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887    2.0293   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047    2.6424    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2289   -1.6274    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -2.2128    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  2  0
 15  4  1  0
 24 16  1  0
 14  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
 13 34  1  0
 17 35  1  0
 18 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
M  END


  Mrv1652309102123592D          

 24 26  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244853

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N7O2/c1-22(10-4-2-8(3-5-10)14(23)24)7-9-6-18-13-11(19-9)12(16)20-15(17)21-13/h2-6H,7H2,1H3,(H,23,24)(H4,16,17,18,20,21)

> <INCHI_KEY>
LWCXZSDKANNOAR-UHFFFAOYSA-N

> <FORMULA>
C15H15N7O2

> <MOLECULAR_WEIGHT>
325.332

> <EXACT_MASS>
325.128722751

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
33.383655378382116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoic acid

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.8875359826666669

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.865532004677629

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7081527301444535

> <JCHEM_PKA_STRONGEST_BASIC>
1.8085253468675673

> <JCHEM_POLAR_SURFACE_AREA>
144.14

> <JCHEM_REFRACTIVITY>
91.12299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244853
     RDKit          3D
Deoxyaminopteroic acid
 39 41  0  0  0  0  0  0  0  0999 V2000
    0.4865   -1.2832   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9724   -0.9111   -0.1072 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -1.0806    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -0.9365    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -2.0488    1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838   -1.9198    0.8510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239   -0.7494    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2371   -0.6371    0.2078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8169    0.5053   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2304    0.5815   -0.4369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0129    1.5505   -0.4183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948    1.5336   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    2.6459   -0.4446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055    0.3473    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    0.2138    0.4400 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031   -0.4328   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466    0.7543   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    1.0899   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225    0.2762    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372    0.6047    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2009   -0.1770    0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9078    1.7625   -0.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614   -0.9168    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376   -1.2651    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -2.2667   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179   -0.5190   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -1.1405   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271   -2.0333    1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -0.2479    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -2.9472    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6891    0.1159   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7896    1.1304    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    3.1886    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395    2.9398   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515    1.4415   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887    2.0293   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047    2.6424    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2289   -1.6274    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -2.2128    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  2  0
 15  4  1  0
 24 16  1  0
 14  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
 13 34  1  0
 17 35  1  0
 18 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.001  -0.770   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    7                                                       
CONECT   14   12                                                            
CONECT   15   10                                                            
CONECT   16    2   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0244853
HETATM    1  C1  UNL     1       0.487  -1.283  -1.438  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.972  -0.911  -0.107  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.201  -1.081   1.092  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.257  -0.937   0.857  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.083  -2.049   1.071  1.00  0.00           C  
HETATM    6  N2  UNL     1      -3.384  -1.920   0.851  1.00  0.00           N  
HETATM    7  C5  UNL     1      -3.924  -0.749   0.428  1.00  0.00           C  
HETATM    8  N3  UNL     1      -5.237  -0.637   0.208  1.00  0.00           N  
HETATM    9  C6  UNL     1      -5.817   0.505  -0.218  1.00  0.00           C  
HETATM   10  N4  UNL     1      -7.230   0.581  -0.437  1.00  0.00           N  
HETATM   11  N5  UNL     1      -5.013   1.550  -0.418  1.00  0.00           N  
HETATM   12  C7  UNL     1      -3.695   1.534  -0.225  1.00  0.00           C  
HETATM   13  N6  UNL     1      -2.859   2.646  -0.445  1.00  0.00           N  
HETATM   14  C8  UNL     1      -3.105   0.347   0.216  1.00  0.00           C  
HETATM   15  N7  UNL     1      -1.788   0.214   0.440  1.00  0.00           N  
HETATM   16  C9  UNL     1       2.303  -0.433  -0.018  1.00  0.00           C  
HETATM   17  C10 UNL     1       2.747   0.754  -0.525  1.00  0.00           C  
HETATM   18  C11 UNL     1       4.096   1.090  -0.399  1.00  0.00           C  
HETATM   19  C12 UNL     1       5.022   0.276   0.219  1.00  0.00           C  
HETATM   20  C13 UNL     1       6.437   0.605   0.314  1.00  0.00           C  
HETATM   21  O1  UNL     1       7.201  -0.177   0.934  1.00  0.00           O  
HETATM   22  O2  UNL     1       6.908   1.762  -0.283  1.00  0.00           O  
HETATM   23  C14 UNL     1       4.561  -0.917   0.728  1.00  0.00           C  
HETATM   24  C15 UNL     1       3.238  -1.265   0.614  1.00  0.00           C  
HETATM   25  H1  UNL     1       0.816  -2.267  -1.776  1.00  0.00           H  
HETATM   26  H2  UNL     1       0.918  -0.519  -2.142  1.00  0.00           H  
HETATM   27  H3  UNL     1      -0.627  -1.141  -1.494  1.00  0.00           H  
HETATM   28  H4  UNL     1       0.427  -2.033   1.613  1.00  0.00           H  
HETATM   29  H5  UNL     1       0.507  -0.248   1.787  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.591  -2.947   1.405  1.00  0.00           H  
HETATM   31  H7  UNL     1      -7.689   0.116  -1.229  1.00  0.00           H  
HETATM   32  H8  UNL     1      -7.790   1.130   0.242  1.00  0.00           H  
HETATM   33  H9  UNL     1      -2.548   3.189   0.395  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.540   2.940  -1.402  1.00  0.00           H  
HETATM   35  H11 UNL     1       2.052   1.441  -1.020  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.489   2.029  -0.794  1.00  0.00           H  
HETATM   37  H13 UNL     1       6.705   2.642   0.158  1.00  0.00           H  
HETATM   38  H14 UNL     1       5.229  -1.627   1.242  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.861  -2.213   1.021  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   16
CONECT    3    4   28   29
CONECT    4    5    5   15
CONECT    5    6   30
CONECT    6    7    7
CONECT    7    8   14
CONECT    8    9    9
CONECT    9   10   11
CONECT   10   31   32
CONECT   11   12   12
CONECT   12   13   14
CONECT   13   33   34
CONECT   14   15   15
CONECT   16   17   17   24
CONECT   17   18   35
CONECT   18   19   19   36
CONECT   19   20   23
CONECT   20   21   21   22
CONECT   22   37
CONECT   23   24   24   38
CONECT   24   39
END

HMDB0244853
     RDKit          3D
Deoxyaminopteroic acid
 39 41  0  0  0  0  0  0  0  0999 V2000
    0.4865   -1.2832   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9724   -0.9111   -0.1072 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -1.0806    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -0.9365    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -2.0488    1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838   -1.9198    0.8510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239   -0.7494    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2371   -0.6371    0.2078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8169    0.5053   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2304    0.5815   -0.4369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0129    1.5505   -0.4183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948    1.5336   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    2.6459   -0.4446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055    0.3473    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    0.2138    0.4400 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031   -0.4328   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466    0.7543   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    1.0899   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225    0.2762    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372    0.6047    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2009   -0.1770    0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9078    1.7625   -0.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614   -0.9168    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376   -1.2651    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -2.2667   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179   -0.5190   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -1.1405   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271   -2.0333    1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -0.2479    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -2.9472    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6891    0.1159   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7896    1.1304    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    3.1886    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395    2.9398   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515    1.4415   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887    2.0293   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047    2.6424    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2289   -1.6274    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -2.2128    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  2  0
 15  4  1  0
 24 16  1  0
 14  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
 13 34  1  0
 17 35  1  0
 18 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Deoxyaminopteroate	Generator
2,4-Diamino-N(10)-methylpteroic acid	HMDB
2,4-Diamino-N10-methylpteroic acid	HMDB
4-(((2,4-Diamino-6-pteridinyl)methyl)methylamino)benzoic acid	HMDB
4-Amino-4-deoxy-N 10-methylpteroic acid	HMDB
4-Amino-4-deoxy-N-10-methylpteroic acid	HMDB
4-Amino-4-deoxy-N-10-methylpteroic acid hydrochloride (2:1)	HMDB
4-Deoxy-4-amino-N(10)-methylpteroic acid	HMDB
N-10-Methyl-4-deoxy-4-aminopteroate	HMDB

Chemical Formula

C₁₅H₁₅N₇O₂

Average Molecular Weight

325.332

Monoisotopic Molecular Weight

325.128722751

IUPAC Name

4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoic acid

Traditional Name

4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoic acid

CAS Registry Number

Not Available

SMILES

CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C15H15N7O2/c1-22(10-4-2-8(3-5-10)14(23)24)7-9-6-18-13-11(19-9)12(16)20-15(17)21-13/h2-6H,7H2,1H3,(H,23,24)(H4,16,17,18,20,21)

InChI Key

LWCXZSDKANNOAR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Not Available

Direct Parent

Pteridines and derivatives

Alternative Parents

Substituents

Aminobenzoic acid
Aminobenzoic acid or derivatives
Pteridine
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Aminopyrimidine
Aralkylamine
Monocyclic benzene moiety
Pyrazine
Pyrimidine
Benzenoid
Imidolactam
Heteroaromatic compound
Amino acid
Tertiary amine
Amino acid or derivatives
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Amine
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Primary amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.61	ALOGPS
logP	0.89	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	4.71	ChemAxon
pKa (Strongest Basic)	1.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	144.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.12 m³·mol⁻¹	ChemAxon
Polarizability	33.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	175.214	30932474
DeepCCS	[M-H]-	172.856	30932474
DeepCCS	[M-2H]-	206.405	30932474
DeepCCS	[M+Na]+	181.632	30932474
AllCCS	[M+H]+	179.1	32859911
AllCCS	[M+H-H2O]+	176.2	32859911
AllCCS	[M+NH4]+	181.7	32859911
AllCCS	[M+Na]+	182.5	32859911
AllCCS	[M-H]-	174.5	32859911
AllCCS	[M+Na-2H]-	174.2	32859911
AllCCS	[M+HCOO]-	174.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Deoxyaminopteroic acid	CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(O)=O	3637.3	Standard polar	33892256
Deoxyaminopteroic acid	CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(O)=O	3357.6	Standard non polar	33892256
Deoxyaminopteroic acid	CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(O)=O	3686.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Deoxyaminopteroic acid,2TMS,isomer #1	CN(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1	3547.8	Semi standard non polar	33892256
Deoxyaminopteroic acid,2TMS,isomer #1	CN(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1	3324.3	Standard non polar	33892256
Deoxyaminopteroic acid,2TMS,isomer #1	CN(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1	4935.2	Standard polar	33892256
Deoxyaminopteroic acid,2TMS,isomer #2	CN(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1	3575.0	Semi standard non polar	33892256
Deoxyaminopteroic acid,2TMS,isomer #2	CN(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1	3321.3	Standard non polar	33892256
Deoxyaminopteroic acid,2TMS,isomer #2	CN(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1	4824.3	Standard polar	33892256
Deoxyaminopteroic acid,2TMS,isomer #3	CN(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	3746.8	Semi standard non polar	33892256
Deoxyaminopteroic acid,2TMS,isomer #3	CN(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	3500.1	Standard non polar	33892256
Deoxyaminopteroic acid,2TMS,isomer #3	CN(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	5151.6	Standard polar	33892256
Deoxyaminopteroic acid,2TMS,isomer #4	CN(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)O)C=C1	3586.6	Semi standard non polar	33892256
Deoxyaminopteroic acid,2TMS,isomer #4	CN(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)O)C=C1	3541.3	Standard non polar	33892256
Deoxyaminopteroic acid,2TMS,isomer #4	CN(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)O)C=C1	5167.1	Standard polar	33892256
Deoxyaminopteroic acid,2TMS,isomer #5	CN(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	3616.4	Semi standard non polar	33892256
Deoxyaminopteroic acid,2TMS,isomer #5	CN(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	3518.8	Standard non polar	33892256
Deoxyaminopteroic acid,2TMS,isomer #5	CN(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	4941.1	Standard polar	33892256
Deoxyaminopteroic acid,3TMS,isomer #1	CN(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1	3512.5	Semi standard non polar	33892256
Deoxyaminopteroic acid,3TMS,isomer #1	CN(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1	3305.5	Standard non polar	33892256
Deoxyaminopteroic acid,3TMS,isomer #1	CN(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1	4700.4	Standard polar	33892256
Deoxyaminopteroic acid,3TMS,isomer #2	CN(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1	3364.8	Semi standard non polar	33892256
Deoxyaminopteroic acid,3TMS,isomer #2	CN(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1	3417.2	Standard non polar	33892256
Deoxyaminopteroic acid,3TMS,isomer #2	CN(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1	4704.4	Standard polar	33892256
Deoxyaminopteroic acid,3TMS,isomer #3	CN(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1	3394.9	Semi standard non polar	33892256
Deoxyaminopteroic acid,3TMS,isomer #3	CN(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1	3379.1	Standard non polar	33892256
Deoxyaminopteroic acid,3TMS,isomer #3	CN(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1	4506.4	Standard polar	33892256
Deoxyaminopteroic acid,3TMS,isomer #4	CN(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	3527.1	Semi standard non polar	33892256
Deoxyaminopteroic acid,3TMS,isomer #4	CN(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	3584.2	Standard non polar	33892256
Deoxyaminopteroic acid,3TMS,isomer #4	CN(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	4766.4	Standard polar	33892256
Deoxyaminopteroic acid,3TMS,isomer #5	CN(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	3536.3	Semi standard non polar	33892256
Deoxyaminopteroic acid,3TMS,isomer #5	CN(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	3570.0	Standard non polar	33892256
Deoxyaminopteroic acid,3TMS,isomer #5	CN(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	4649.3	Standard polar	33892256
Deoxyaminopteroic acid,4TMS,isomer #1	CN(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1	3395.1	Semi standard non polar	33892256
Deoxyaminopteroic acid,4TMS,isomer #1	CN(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1	3405.9	Standard non polar	33892256
Deoxyaminopteroic acid,4TMS,isomer #1	CN(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1	4403.4	Standard polar	33892256
Deoxyaminopteroic acid,4TMS,isomer #2	CN(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1	3406.0	Semi standard non polar	33892256
Deoxyaminopteroic acid,4TMS,isomer #2	CN(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1	3380.9	Standard non polar	33892256
Deoxyaminopteroic acid,4TMS,isomer #2	CN(CC1=CN=C2N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1	4291.8	Standard polar	33892256
Deoxyaminopteroic acid,4TMS,isomer #3	CN(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	3431.7	Semi standard non polar	33892256
Deoxyaminopteroic acid,4TMS,isomer #3	CN(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	3678.0	Standard non polar	33892256
Deoxyaminopteroic acid,4TMS,isomer #3	CN(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	4281.3	Standard polar	33892256
Deoxyaminopteroic acid,5TMS,isomer #1	CN(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1	3356.8	Semi standard non polar	33892256
Deoxyaminopteroic acid,5TMS,isomer #1	CN(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1	3460.6	Standard non polar	33892256
Deoxyaminopteroic acid,5TMS,isomer #1	CN(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1	4035.7	Standard polar	33892256
Deoxyaminopteroic acid,2TBDMS,isomer #1	CN(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1	3917.7	Semi standard non polar	33892256
Deoxyaminopteroic acid,2TBDMS,isomer #1	CN(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1	3716.0	Standard non polar	33892256
Deoxyaminopteroic acid,2TBDMS,isomer #1	CN(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4908.4	Standard polar	33892256
Deoxyaminopteroic acid,2TBDMS,isomer #2	CN(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1	3975.6	Semi standard non polar	33892256
Deoxyaminopteroic acid,2TBDMS,isomer #2	CN(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1	3682.4	Standard non polar	33892256
Deoxyaminopteroic acid,2TBDMS,isomer #2	CN(CC1=CN=C2N=C(N)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4826.9	Standard polar	33892256
Deoxyaminopteroic acid,2TBDMS,isomer #3	CN(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	4134.0	Semi standard non polar	33892256
Deoxyaminopteroic acid,2TBDMS,isomer #3	CN(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	3894.4	Standard non polar	33892256
Deoxyaminopteroic acid,2TBDMS,isomer #3	CN(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	5046.7	Standard polar	33892256
Deoxyaminopteroic acid,2TBDMS,isomer #4	CN(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)O)C=C1	3975.3	Semi standard non polar	33892256
Deoxyaminopteroic acid,2TBDMS,isomer #4	CN(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)O)C=C1	3889.6	Standard non polar	33892256
Deoxyaminopteroic acid,2TBDMS,isomer #4	CN(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)O)C=C1	5017.8	Standard polar	33892256
Deoxyaminopteroic acid,2TBDMS,isomer #5	CN(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	4012.9	Semi standard non polar	33892256
Deoxyaminopteroic acid,2TBDMS,isomer #5	CN(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	3854.7	Standard non polar	33892256
Deoxyaminopteroic acid,2TBDMS,isomer #5	CN(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	4842.9	Standard polar	33892256
Deoxyaminopteroic acid,3TBDMS,isomer #1	CN(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4031.3	Semi standard non polar	33892256
Deoxyaminopteroic acid,3TBDMS,isomer #1	CN(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1	3874.8	Standard non polar	33892256
Deoxyaminopteroic acid,3TBDMS,isomer #1	CN(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4741.8	Standard polar	33892256
Deoxyaminopteroic acid,3TBDMS,isomer #2	CN(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1	3952.5	Semi standard non polar	33892256
Deoxyaminopteroic acid,3TBDMS,isomer #2	CN(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1	3901.2	Standard non polar	33892256
Deoxyaminopteroic acid,3TBDMS,isomer #2	CN(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4716.1	Standard polar	33892256
Deoxyaminopteroic acid,3TBDMS,isomer #3	CN(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1	3980.1	Semi standard non polar	33892256
Deoxyaminopteroic acid,3TBDMS,isomer #3	CN(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1	3843.1	Standard non polar	33892256
Deoxyaminopteroic acid,3TBDMS,isomer #3	CN(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4565.7	Standard polar	33892256
Deoxyaminopteroic acid,3TBDMS,isomer #4	CN(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	4086.3	Semi standard non polar	33892256
Deoxyaminopteroic acid,3TBDMS,isomer #4	CN(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	4122.3	Standard non polar	33892256
Deoxyaminopteroic acid,3TBDMS,isomer #4	CN(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	4723.3	Standard polar	33892256
Deoxyaminopteroic acid,3TBDMS,isomer #5	CN(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	4082.6	Semi standard non polar	33892256
Deoxyaminopteroic acid,3TBDMS,isomer #5	CN(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	4112.8	Standard non polar	33892256
Deoxyaminopteroic acid,3TBDMS,isomer #5	CN(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	4621.6	Standard polar	33892256
Deoxyaminopteroic acid,4TBDMS,isomer #1	CN(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4090.1	Semi standard non polar	33892256
Deoxyaminopteroic acid,4TBDMS,isomer #1	CN(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4063.9	Standard non polar	33892256
Deoxyaminopteroic acid,4TBDMS,isomer #1	CN(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4523.8	Standard polar	33892256
Deoxyaminopteroic acid,4TBDMS,isomer #2	CN(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4070.7	Semi standard non polar	33892256
Deoxyaminopteroic acid,4TBDMS,isomer #2	CN(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4042.3	Standard non polar	33892256
Deoxyaminopteroic acid,4TBDMS,isomer #2	CN(CC1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4438.7	Standard polar	33892256
Deoxyaminopteroic acid,4TBDMS,isomer #3	CN(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	4130.1	Semi standard non polar	33892256
Deoxyaminopteroic acid,4TBDMS,isomer #3	CN(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	4294.2	Standard non polar	33892256
Deoxyaminopteroic acid,4TBDMS,isomer #3	CN(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O)C=C1	4369.3	Standard polar	33892256
Deoxyaminopteroic acid,5TBDMS,isomer #1	CN(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4169.5	Semi standard non polar	33892256
Deoxyaminopteroic acid,5TBDMS,isomer #1	CN(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4190.4	Standard non polar	33892256
Deoxyaminopteroic acid,5TBDMS,isomer #1	CN(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4268.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyaminopteroic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w30-0945000000-d0ee2c1c2b322eb3066d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyaminopteroic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyaminopteroic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyaminopteroic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyaminopteroic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyaminopteroic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyaminopteroic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyaminopteroic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyaminopteroic acid 10V, Positive-QTOF	splash10-056r-0109000000-343518abc919cd02c499	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyaminopteroic acid 20V, Positive-QTOF	splash10-0a6r-0219000000-9f82131627197857185c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyaminopteroic acid 40V, Positive-QTOF	splash10-06w9-0910000000-1a2841cc7902d5597a51	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyaminopteroic acid 10V, Negative-QTOF	splash10-00di-0249000000-6dd42000db890dca4514	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyaminopteroic acid 20V, Negative-QTOF	splash10-0c30-0493000000-8d32b148b90afcd01541	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyaminopteroic acid 40V, Negative-QTOF	splash10-00di-1398000000-2ea67eb000e10a35ad99	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

65368

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72441

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Deoxyaminopteroic acid (HMDB0244853)

MOL for HMDB0244853 (Deoxyaminopteroic acid)

3D MOL for HMDB0244853 (Deoxyaminopteroic acid)

3D SDF for HMDB0244853 (Deoxyaminopteroic acid)

3D-SDF for HMDB0244853 (Deoxyaminopteroic acid)

PDB for HMDB0244853 (Deoxyaminopteroic acid)

3D PDB for HMDB0244853 (Deoxyaminopteroic acid)

SMILES for HMDB0244853 (Deoxyaminopteroic acid)

INCHI for HMDB0244853 (Deoxyaminopteroic acid)

Structure for HMDB0244853 (Deoxyaminopteroic acid)

3D Structure for HMDB0244853 (Deoxyaminopteroic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra